1,2,3,4,5,6-hexakis[2-(4-decoxyphenyl)ethynyl]benzene

C114H150O6 — CID 101390582

IUPAC1,2,3,4,5,6-hexakis[2-(4-decoxyphenyl)ethynyl]benzene
SMILESCCCCCCCCCCOc1ccc(C#Cc2c(C#Cc3ccc(OCCCCCCCCCC)cc3)c(C#Cc3ccc(OCCCCCCCCCC)cc3)c(C#Cc3ccc(OCCCCCCCCCC)cc3)c(C#Cc3ccc(OCCCCCCCCCC)cc3)c2C#Cc2ccc(OCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C114H150O6/c1-7-13-19-25-31-37-43-49-91-115-103-73-55-97(56-74-103)67-85-109-110(86-68-98-57-75-104(76-58-98)116-92-50-44-38-32-26-20-14-8-2)112(88-70-100-61-79-106(80-62-100)118-94-52-46-40-34-28-22-16-10-4)114(90-72-102-65-83-108(84-66-102)120-96-54-48-42-36-30-24-18-12-6)113(89-71-101-63-81-107(82-64-101)119-95-53-47-41-35-29-23-17-11-5)111(109)87-69-99-59-77-105(78-60-99)117-93-51-45-39-33-27-21-15-9-3/h55-66,73-84H,7-54,91-96H2,1-6H3
InChIKeyNCQKBFIWVTXGCM-UHFFFAOYSA-N
MW1616.45 g/mol
LogP31.20
Rot. Bonds60

About 1,2,3,4,5,6-hexakis[2-(4-decoxyphenyl)ethynyl]benzene

1,2,3,4,5,6-hexakis[2-(4-decoxyphenyl)ethynyl]benzene (PubChem CID 101390582) has the molecular formula C114H150O6 and a molecular weight of 1616.45 g/mol. Its IUPAC name is 1,2,3,4,5,6-hexakis[2-(4-decoxyphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1,2,3,4,5,6-hexakis[2-(4-decoxyphenyl)ethynyl]benzene
PubChem CID101390582
Molecular FormulaC114H150O6
Molecular Weight1616.45 g/mol
Exact Mass1615.14
IUPAC Name1,2,3,4,5,6-hexakis[2-(4-decoxyphenyl)ethynyl]benzene
SMILESCCCCCCCCCCOc1ccc(C#Cc2c(C#Cc3ccc(OCCCCCCCCCC)cc3)c(C#Cc3ccc(OCCCCCCCCCC)cc3)c(C#Cc3ccc(OCCCCCCCCCC)cc3)c(C#Cc3ccc(OCCCCCCCCCC)cc3)c2C#Cc2ccc(OCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C114H150O6/c1-7-13-19-25-31-37-43-49-91-115-103-73-55-97(56-74-103)67-85-109-110(86-68-98-57-75-104(76-58-98)116-92-50-44-38-32-26-20-14-8-2)112(88-70-100-61-79-106(80-62-100)118-94-52-46-40-34-28-22-16-10-4)114(90-72-102-65-83-108(84-66-102)120-96-54-48-42-36-30-24-18-12-6)113(89-71-101-63-81-107(82-64-101)119-95-53-47-41-35-29-23-17-11-5)111(109)87-69-99-59-77-105(78-60-99)117-93-51-45-39-33-27-21-15-9-3/h55-66,73-84H,7-54,91-96H2,1-6H3
InChIKeyNCQKBFIWVTXGCM-UHFFFAOYSA-N
XLogP31.20
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds60
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001616.45
LogP ≤ 531.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6-hexakis[2-(4-decoxyphenyl)ethynyl]benzene?
The IUPAC name of 1,2,3,4,5,6-hexakis[2-(4-decoxyphenyl)ethynyl]benzene (CID 101390582) is 1,2,3,4,5,6-hexakis[2-(4-decoxyphenyl)ethynyl]benzene.
What is the SMILES notation for 1,2,3,4,5,6-hexakis[2-(4-decoxyphenyl)ethynyl]benzene?
The canonical SMILES for 1,2,3,4,5,6-hexakis[2-(4-decoxyphenyl)ethynyl]benzene is CCCCCCCCCCOc1ccc(C#Cc2c(C#Cc3ccc(OCCCCCCCCCC)cc3)c(C#Cc3ccc(OCCCCCCCCCC)cc3)c(C#Cc3ccc(OCCCCCCCCCC)cc3)c(C#Cc3ccc(OCCCCCCCCCC)cc3)c2C#Cc2ccc(OCCCCCCCCCC)cc2)cc1.
What is the InChIKey of 1,2,3,4,5,6-hexakis[2-(4-decoxyphenyl)ethynyl]benzene?
The InChIKey is NCQKBFIWVTXGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H150O6/c1-7-13-19-25-31-37-43-49-91-115-103-73-55-97(56-74-103)67-85-109-110(86-68-98-57-75-104(76-58-98)116-92-50-44-38-32-26-20-14-8-2)112(88-70-100-61-79-106(80-62-100)118-94-52-46-40-34-28-22-16-10-4)114(90-72-102-65-83-108(84-66-102)120-96-54-48-42-36-30-24-18-12-6)113(89-71-101-63-81-107(82-64-101)119-95-53-47-41-35-29-23-17-11-5)111(109)87-69-99-59-77-105(78-60-99)117-93-51-45-39-33-27-21-15-9-3/h55-66,73-84H,7-54,91-96H2,1-6H3.
What are the key properties of 1,2,3,4,5,6-hexakis[2-(4-decoxyphenyl)ethynyl]benzene?
1,2,3,4,5,6-hexakis[2-(4-decoxyphenyl)ethynyl]benzene has a molecular weight of 1616.45 g/mol, XLogP of 31.20, 60 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6-hexakis[2-(4-decoxyphenyl)ethynyl]benzene is sourced from PubChem (CID 101390582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).